Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory

This work presents a method to move beyond the recently introduced atomic fragment approximation. Like the bare atomic fragment approach, the new method is an ab initio, parameter-free, orbital-free implementation of density functional theory based on the bifunctional formalism that treats the poten...

Descripción completa

Detalles Bibliográficos
Autor principal: Finzel, Kati
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8000561/
https://www.ncbi.nlm.nih.gov/pubmed/33799716
http://dx.doi.org/10.3390/molecules26061539

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8000561/
https://www.ncbi.nlm.nih.gov/pubmed/33799716
http://dx.doi.org/10.3390/molecules26061539

Ejemplares similares